Synonyms

Benzocaine-d4 | DTXSID20661793 | AKOS030254423 | ethyl 4-amino-2,3,5,6-tetradeuteriobenzoate | D98703 | Ethyl 4-amino(~2~H_4_)benzoate | (See B202970 for Unlabelled)'' | HY-Y0258S | J-019531 | ethyl 4-amino(?H?)benzoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Benzocaine-d4 is a labeled version of the anesthetic compound benzocaine .

Specifications

Sinónimos

Benzocaine-d4 | DTXSID20661793 | AKOS030254423 | ethyl 4-amino-2, 3, 5, 6-tetradeuteriobenzoate | D98703 | Ethyl 4-amino(~2~H_4_)benzoate | (See B202970 for Unlabelled)'' | HY-Y0258S | J-019531 | ethyl 4-amino(?H?)benzoate

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)N
• IUPAC Name: ethyl 4-amino-2,3,5,6-tetradeuteriobenzoate
• InChIKey: BLFLLBZGZJTVJG-LNFUJOGGSA-N
• INCHI: 1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3/i3D,4D,5D,6D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1C(=O)OCC)[2H])[2H])N)[2H]
• Peso molecular: 169.21
• Reaxy-Rn: 638434
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638434&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in Alcohol, Chloroform and Ether
• Punto de fusión (°C): 85-87° C
• Peso molecular: 169.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 169.104 Da
• Monoisotopic Mass: 169.104 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1